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Search term: 2010452 (Found by CSID)
ChemSpider 2D Image | MFCD02680310 | C22H25N3

MFCD02680310

  • Molecular FormulaC22H25N3
  • Average mass331.454 Da
  • Monoisotopic mass331.204834 Da
  • ChemSpider ID2010452

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-PHENYL-N-(2-(1-PIPERIDINYL)ETHYL)-4-QUINOLINAMINE
2-Phenyl-N-(2-(piperidin-1-yl)ethyl)quinolin-4-amine
2-phenyl-N-(2-piperidinoethyl)quinolin-4-amine
2-Phenyl-N-[2-(1-piperidinyl)ethyl]-4-chinolinamin [German] [ACD/IUPAC Name]
2-Phényl-N-[2-(1-pipéridinyl)éthyl]-4-quinoléinamine [French] [ACD/IUPAC Name]
2-Phenyl-N-[2-(1-piperidinyl)ethyl]-4-quinolinamine [ACD/IUPAC Name]
4-Quinolinamine, 2-phenyl-N-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
853310-63-1 [RN]
MFCD02680310
(2-phenyl-4-quinolyl)-(2-piperidinoethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_005597 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 537.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.8±30.1 °C
Index of Refraction: 1.645
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 21.88
ACD/KOC (pH 7.4): 81.86
Polar Surface Area: 28 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 291.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-010  (Modified Grain method)
    Subcooled liquid VP: 6.16E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.711
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.53 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.346E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -11.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2788
   Biowin2 (Non-Linear Model)     :   0.0175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0989  (months      )
   Biowin4 (Primary Survey Model) :   2.9780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2368
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8008
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.21E-006 Pa (6.16E-008 mm Hg)
  Log Koa (Koawin est  ): 16.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.365 
       Octanol/air (Koa) model:  8.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.7300 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.24E+006
      Log Koc:  6.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.838 (BCF = 688.9)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.821E+010  hours   (1.592E+009 days)
    Half-Life from Model Lake : 4.168E+011  hours   (1.737E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.48e-006       1.33         1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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